HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21212 (18) | 13.130 | 26.560 | 4.880 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 12.795 | 25.821 | 4.763 | 90.00 | 90.00 | 90.00 | -1078.616 eV | 1.29% | Download CIF |
| MACE-OFF | P21212 (18) | 12.240 | 26.543 | 4.870 | 90.00 | 90.00 | 90.00 | -138613.295 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21212 (18) | 12.897 | 26.590 | 4.890 | 90.00 | 90.00 | 90.00 | -1076.069 eV | 0.35% | Download CIF |
| GAFF+MACE | P21212 (18) | 12.346 | 26.680 | 4.861 | 90.00 | 90.00 | 90.00 | -1078.547 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 12.015 | 26.891 | 4.885 | 90.00 | 90.00 | 90.00 | -138613.359 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21212 (18) | 12.372 | 27.191 | 4.965 | 90.00 | 90.00 | 90.00 | -1076.121 eV | 1.65% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.